| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4114043
Max Phase: Preclinical
Molecular Formula: C14H18F3NO4
Molecular Weight: 321.30
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1Cc1ccc(C(F)(F)F)cc1
Standard InChI: InChI=1S/C14H18F3NO4/c15-14(16,17)9-3-1-8(2-4-9)5-18-6-11(20)13(22)12(21)10(18)7-19/h1-4,10-13,19-22H,5-7H2/t10-,11+,12-,13-/m1/s1
Standard InChI Key: XCYZSZRHTNUDKE-YVECIDJPSA-N
Associated Targets(non-human)
Lysosomal alpha-glucosidase 58 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 321.30 | Molecular Weight (Monoisotopic): 321.1188 | AlogP: -0.04 | #Rotatable Bonds: 3 |
| Polar Surface Area: 84.16 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.90 | CX Basic pKa: 7.36 | CX LogP: 0.10 | CX LogD: -0.18 |
| Aromatic Rings: 1 | Heavy Atoms: 22 | QED Weighted: 0.63 | Np Likeness Score: 0.20 |
References
| 1. (2015) Method for the treatment of pompe disease using 1-deoxynojirimycin and derivatives, |
Source
Source(1):